Structure Database (LMSD)
Common Name
(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-24a,24b-dihomo-20-epivitamin D3
Systematic Name
(5Z,7E)-(1S,3R,20R,22R)-26,27-dimethyl-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatrien-23-yne-1,3,22,25-tetrol
Synonyms
- (22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-24a,24b-dihomo-20-epicholecalciferol
3D model of (22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-24a,24b-dihomo-20-epivitamin D3
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BXFICNZRUGMDBE-LLHJKJNMSA-N
InChi (Click to copy)
InChI=1S/C31H48O4/c1-6-31(35,7-2)18-9-8-12-28(33)22(4)26-15-16-27-23(11-10-17-30(26,27)5)13-14-24-19-25(32)20-29(34)21(24)3/h13-14,22,25-29,32-35H,3,6-7,9-11,15-20H2,1-2,4-5H3/b23-13+,24-14-/t22-,25-,26-,27+,28+,29+,30-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@](C)([H])[C@@H](O)C#CCCC(O)(CC)CC)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
References
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
3
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
529.74
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
6.60
Molar Refractivity
144.49
Admin
Created at
-
Updated at
14th Apr 2022